2-((Methyldisulfanyl)methyl)furan

Introduction

CAS No. :	57500-00-2	MDL No. :	MFCD00012326
Formula :	C6H8OS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CLSLQQCDHOZMDT-UHFFFAOYSA-N
M.W :	160.26	Pubchem ID :	62131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.66
TPSA :	63.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.63 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.573 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.392 mg/ml ; 0.00244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:
Hazard Statements:	H227-H315-H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine